Developing detailed kinetic models of syngas production from bio-oil gasification using Reaction Mechanism Generator (RMG)

• Kinetic models for bio-oil gasification were built using Reaction Mechanism Generator.
• Predicted syngas yields compare with experimental data.
• Weaknesses were identified in RMG for cyclic oxygenated molecules.
• Automatic mechanism generation for optimizing biofuel synthesis shows promise.

Detailed kinetic models for the conversion of bio-oil to syngas through gasification were developed automatically using the open source software package Reaction Mechanism Generator (RMG). The influences of process operating conditions and of RMG parameters on the performance of models were investigated. Both temperature and pressure alter the product yields, although including pressure-dependent (chemically activated and fall-off) kinetics have minimal impact on these predictions. The model size is important, although currently constrained by available RAM, motivating development of improved memory-management algorithms in RMG. To validate the RMG-built mechanisms, simulations performed with Cantera were compared with experimental data from the literature. Agreements and disagreements between RMG-built models and literature show that the automated mechanism generation approach is promising, but reveal some families of reactions involving heteroatomic cycles that require improved estimates for bio-mass derived fuels. Research in this area would be greatly helped by more quantitative experimental data, ideally showing intermediate species profiles. These findings motivate extra studies and guide further RMG development.

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